(2S)-2-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID: 155512167
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| Compound Synonyms | CHEMBL4436927 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFFKZCDUUSFDCH-KIUWMYQTSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.734 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.824 |
| Compound Name | (2S)-2-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.436514000000001 |
| Inchi | InChI=1S/C23H28O7/c1-15(22(24)17-13-20(27-4)23(29-6)21(14-17)28-5)30-18-10-9-16(8-7-11-25-2)12-19(18)26-3/h7-10,12-15H,11H2,1-6H3/b8-7+/t15-/m0/s1 |
| Smiles | C[C@@H](C(=O)C1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2)/C=C/COC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients